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@inproceedings{1508818,
author = {Miháliková, Ivana and Slávik, Anton and Friák, Martin and Všianská, Monika and Koutná, Nikola and Holec, D. and Šob, Mojmír},
address = {Ostrava},
booktitle = {9th International Conference on Nanomaterials - Research and Application (NANOCON)},
keywords = {Nanocomposites; Fe-Al based superalloys; ab initio calculations; interface energies},
howpublished = {tištěná verze "print"},
language = {eng},
location = {Ostrava},
isbn = {978-80-87294-81-9},
pages = {69-74},
publisher = {TANGER LTD},
title = {FIRST-PRINCIPLES STUDY OF INTERFACE ENERGIES IN Fe-Al-BASED SUPERALLOY NANOCOMPOSITES},
year = {2018}
}
TY - JOUR
ID - 1508818
AU - Miháliková, Ivana - Slávik, Anton - Friák, Martin - Všianská, Monika - Koutná, Nikola - Holec, D. - Šob, Mojmír
PY - 2018
TI - FIRST-PRINCIPLES STUDY OF INTERFACE ENERGIES IN Fe-Al-BASED SUPERALLOY NANOCOMPOSITES
PB - TANGER LTD
CY - Ostrava
SN - 9788087294819
KW - Nanocomposites
KW - Fe-Al based superalloys
KW - ab initio calculations
KW - interface energies
N2 - Fe-Al-based nanocomposites with a superalloy-type of microstructure constitute a very promising class of materials. They possess a great potential as an alternative to the currently used steel grades in high temperature applications. Intermetallics-containing nanocomposites, such as those with the Fe3Al compound being one of the phases, may open a way towards future automotive and energy-conversion technologies with lower fuel consumption and reduced environmental impact. We employ quantum-mechanical calculations to analyze relations between ordering tendencies of Al atoms in the disordered Fe-18.75at.% Al phase on one hand and thermodynamic, structural and magnetic properties of Fe-Al-based nanocomposites on the other. When comparing supercells modeling disordered Fe-Al phase with different atomic distribution of atoms we find out that the supercell without 1st and 2nd nearest neighbor Al-Al pairs has a lower energy than that mimicking a perfect disorder (a special quasi-random structure, SQS). Further, coherent interfaces with (001), (110) and (1-10) crystallographic orientations between Fe3Al compound and SQS Fe-Al phase have higher energies than those exhibiting atomic distribution without 1st and 2nd nearest neighbor Al-Al pairs.
ER -
MIHÁLIKOVÁ, Ivana, Anton SLÁVIK, Martin FRIÁK, Monika VŠIANSKÁ, Nikola KOUTNÁ, D. HOLEC a Mojmír ŠOB. FIRST-PRINCIPLES STUDY OF INTERFACE ENERGIES IN Fe-Al-BASED SUPERALLOY NANOCOMPOSITES. In \textit{9th International Conference on Nanomaterials - Research and Application (NANOCON)}. Ostrava: TANGER LTD, 2018, s.~69-74. ISBN~978-80-87294-81-9.
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